ethyl 2-[[(2S)-2,5,7,8-tetramethyl-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromen-6-yl]oxy]acetate

C33H56O5 — CID 71540907

About ethyl 2-[[(2S)-2,5,7,8-tetramethyl-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromen-6-yl]oxy]acetate

ethyl 2-[[(2S)-2,5,7,8-tetramethyl-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromen-6-yl]oxy]acetate (PubChem CID 71540907) has the molecular formula C33H56O5 and a molecular weight of 532.81 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2,5,7,8-tetramethyl-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromen-6-yl]oxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(2S)-2,5,7,8-tetramethyl-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromen-6-yl]oxy]acetate
• PubChem CID: 71540907
• Molecular Formula: C33H56O5
• Molecular Weight: 532.81 g/mol
• Exact Mass: 532.41
• IUPAC Name: ethyl 2-[[(2S)-2,5,7,8-tetramethyl-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromen-6-yl]oxy]acetate
• SMILES: CCOC(=O)COc1c(C)c(C)c2c(c1C)CC[C@@](C)(COCCC(C)CCCC(C)CCCC(C)C)O2
• InChI: InChI=1S/C33H56O5/c1-10-36-30(34)21-37-31-26(6)27(7)32-29(28(31)8)17-19-33(9,38-32)22-35-20-18-25(5)16-12-15-24(4)14-11-13-23(2)3/h23-25H,10-22H2,1-9H3/t24?,25?,33-/m0/s1
• InChIKey: JMVPGMCBDHEXCU-JEPZBRSCSA-N
• XLogP: 8.31
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.81
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2,5,7,8-tetramethyl-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromen-6-yl]oxy]acetate?

The IUPAC name of ethyl 2-[[(2S)-2,5,7,8-tetramethyl-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromen-6-yl]oxy]acetate (CID 71540907) is ethyl 2-[[(2S)-2,5,7,8-tetramethyl-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromen-6-yl]oxy]acetate.

What is the SMILES notation for ethyl 2-[[(2S)-2,5,7,8-tetramethyl-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromen-6-yl]oxy]acetate?

The canonical SMILES for ethyl 2-[[(2S)-2,5,7,8-tetramethyl-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromen-6-yl]oxy]acetate is CCOC(=O)COc1c(C)c(C)c2c(c1C)CC[C@@](C)(COCCC(C)CCCC(C)CCCC(C)C)O2.

What is the InChIKey of ethyl 2-[[(2S)-2,5,7,8-tetramethyl-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromen-6-yl]oxy]acetate?

The InChIKey is JMVPGMCBDHEXCU-JEPZBRSCSA-N. The full InChI is InChI=1S/C33H56O5/c1-10-36-30(34)21-37-31-26(6)27(7)32-29(28(31)8)17-19-33(9,38-32)22-35-20-18-25(5)16-12-15-24(4)14-11-13-23(2)3/h23-25H,10-22H2,1-9H3/t24?,25?,33-/m0/s1.

What are the key properties of ethyl 2-[[(2S)-2,5,7,8-tetramethyl-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromen-6-yl]oxy]acetate?

ethyl 2-[[(2S)-2,5,7,8-tetramethyl-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromen-6-yl]oxy]acetate has a molecular weight of 532.81 g/mol, XLogP of 8.31, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2S)-2,5,7,8-tetramethyl-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromen-6-yl]oxy]acetate is sourced from PubChem (CID 71540907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).